LipidCreator workbench to probe the lipidomic landscape

Bing Peng, Dominik Kopczynski, Brian S. Pratt, Christer S. Ejsing, Bo Burla, Martin Hermansson, Peter Imre Benke, Sock Hwee Tan, Mark Y. Chan, Federico Torta, Dominik Schwudke, Sven W. Meckelmann, Cristina Coman, Oliver J. Schmitz, Brendan MacLean, Mailin-Christin Manke, Oliver Borst, Markus R. Wenk, Nils Hoffmann and Robert Ahrends ()
Additional contact information
Bing Peng: Leibniz-Institut für Analytische Wissenschaften – ISAS - e.V.
Dominik Kopczynski: Leibniz-Institut für Analytische Wissenschaften – ISAS - e.V.
Brian S. Pratt: University of Washington, Department of Genome Sciences
Christer S. Ejsing: University of Southern Denmark, DK-
Bo Burla: Life Sciences Institute, National University of Singapore
Martin Hermansson: University of Southern Denmark, DK-
Peter Imre Benke: Yong Loo Lin School of Medicine, National University of Singapore
Sock Hwee Tan: National University Hospital
Mark Y. Chan: National University Hospital
Federico Torta: Yong Loo Lin School of Medicine, National University of Singapore
Dominik Schwudke: Research Center Borstel, Leibniz Lung Center
Sven W. Meckelmann: University of Duisburg-Essen
Cristina Coman: Leibniz-Institut für Analytische Wissenschaften – ISAS - e.V.
Oliver J. Schmitz: University of Duisburg-Essen
Brendan MacLean: University of Washington, Department of Genome Sciences
Mailin-Christin Manke: University of Tübingen
Oliver Borst: University of Tübingen
Markus R. Wenk: Life Sciences Institute, National University of Singapore
Nils Hoffmann: Leibniz-Institut für Analytische Wissenschaften – ISAS - e.V.
Robert Ahrends: Leibniz-Institut für Analytische Wissenschaften – ISAS - e.V.

Nature Communications, 2020, vol. 11, issue 1, 1-14

Abstract: Abstract Mass spectrometry (MS)-based targeted lipidomics enables the robust quantification of selected lipids under various biological conditions but comprehensive software tools to support such analyses are lacking. Here we present LipidCreator, a software that fully supports targeted lipidomics assay development. LipidCreator offers a comprehensive framework to compute MS/MS fragment masses for over 60 lipid classes. LipidCreator provides all functionalities needed to define fragments, manage stable isotope labeling, optimize collision energy and generate in silico spectral libraries. We validate LipidCreator assays computationally and analytically and prove that it is capable to generate large targeted experiments to analyze blood and to dissect lipid-signaling pathways such as in human platelets.

Date: 2020
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DOI: 10.1038/s41467-020-15960-z

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